Compound Detail

CHEMBL496911

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CN1[C@H]2CC[C@@H]1[C@@H](c1cn(CCN3CCCCC3)nn1)[C@@H](c1ccc(Cl)cc1)C2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496911
Phase	Preclinical
Structure Type	MOL
InChI Key	ANKBUMUPFQMGBF-SLWGAWGTSA-N
Parent Compound	CHEMBL1187290
Active Moiety	CHEMBL1187290

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.0

MW (Da)

4.15

ALogP

HBA

HBD

37.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.86

IC50 1 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	8.1	8.1	8.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.86	6.86	138.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.37	6.37	430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	8.0	nM	8.1	Displacement of [3H]WIN-35428 from dopamine transporter	18434164
Sodium-dependent serotonin transporter	Ki	=	138.0	nM	6.86	Displacement of [3H]paroxetine from serotonin transporter	18434164
Sodium-dependent noradrenaline transporter	Ki	=	430.0	nM	6.37	Displacement of [3H]nisoxetine from norepinephrine transporter	18434164

PubMed	DOI	Target Context	# Activities
18434164	10.1016/j.bmc.2008.04.008	Sodium-dependent dopamine transporter	1
18434164	10.1016/j.bmc.2008.04.008	Sodium-dependent noradrenaline transporter	1
18434164	10.1016/j.bmc.2008.04.008	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine